SUPR
The origin of dynamical stability in cubic NbN
Dnr:

NAISS 2025/5-115

Type:

NAISS Medium Compute

Principal Investigator:

Alireza Farhadizadeh

Affiliation:

Linköpings universitet

Start Date:

2025-03-28

End Date:

2025-07-01

Primary Classification:

10304: Condensed Matter Physics

Webpage:

Allocation

Abstract

After unsuccessful attempts to determine the origin of the dynamical stability of cubic NbN using Density Functional Perturbation Theory (DFPT) in Quantum ESPRESSO, we shifted our approach to machine-learned interatomic potentials (MLIP). This method allows us to investigate the effects of vacancy concentration and atomic site distribution on dynamical stability at different temperatures. To implement this approach, I first needed to learn the methodology, which led to an idle period in my activity. Currently, the MLIP models are in training. Once trained, we will use them to study phonon dispersion across different temperatures, ultimately identifying the origin of stability in cubic NbN.